(3R,5S)-5-[4-(benzenesulfonyl)piperazine-1-carbonyl]pyrrolidin-3-amine

• ChemBase ID: 536930
• Molecular Formular: C15H22N4O3S
• Molecular Mass: 338.42518
• Monoisotopic Mass: 338.14126158
• SMILES: S(=O)(=O)(N1CCN(C(=O)[C@H]2NC[C@@H](C2)N)CC1)c1ccccc1
• Canonical SMILES: N[C@H]1CN[C@@H](C1)C(=O)N1CCN(CC1)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C15H22N4O3S/c16-12-10-14(17-11-12)15(20)18-6-8-19(9-7-18)23(21,22)13-4-2-1-3-5-13/h1-5,12,14,17H,6-11,16H2/t12-,14+/m1/s1
• InChIKey: IRCHMEJRXHEUJQ-OCCSQVGLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,5S)-5-[4-(benzenesulfonyl)piperazine-1-carbonyl]pyrrolidin-3-amine
• IUPAC Traditional name: (3R,5S)-5-[4-(benzenesulfonyl)piperazine-1-carbonyl]pyrrolidin-3-amine
• Synonyms: (3R,5S)-5-{[4-(phenylsulfonyl)piperazin-1-yl]carbonyl}pyrrolidin-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -5.4616966
• LogD (pH = 7.4): -3.329085
• Log P: -1.0277325
• Molar Refractivity: 86.7266 cm^3
• Polarizability: 35.00942 Å^3
• Polar Surface Area: 95.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.3
• LOG S: -2.72
• Polar Surface Area: 95.74 Å^2
• Rotatable Bonds: 2